The ability to simulate large particle systems over long timescales depends critically on the accuracy and computational efficiency of the interatomic potential. Broadly speaking, the more accurate the methods, the lower its computational efficiency and the more limited its applicability.
For example, first-principle modeling methods such as density functional theory (DFT) [1]} provide highly accurate results by considering quantum-chemical effects but are not efficient enough to simulate large systems containing thousands of atoms over long timescales of nanoseconds [2]}.
